2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide

C21H25BrClN3O4S — CID 132684817

IUPAC2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C21H25BrClN3O4S/c1-4-24-21(28)15(2)25(13-16-9-11-17(23)12-10-16)20(27)14-26(31(3,29)30)19-8-6-5-7-18(19)22/h5-12,15H,4,13-14H2,1-3H3,(H,24,28)
InChIKeyGDJWJMRHTSSMHJ-UHFFFAOYSA-N
MW530.87 g/mol
LogP3.42
Rot. Bonds9

About 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide (PubChem CID 132684817) has the molecular formula C21H25BrClN3O4S and a molecular weight of 530.87 g/mol. Its IUPAC name is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
PubChem CID132684817
Molecular FormulaC21H25BrClN3O4S
Molecular Weight530.87 g/mol
Exact Mass529.04
IUPAC Name2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O
InChIInChI=1S/C21H25BrClN3O4S/c1-4-24-21(28)15(2)25(13-16-9-11-17(23)12-10-16)20(27)14-26(31(3,29)30)19-8-6-5-7-18(19)22/h5-12,15H,4,13-14H2,1-3H3,(H,24,28)
InChIKeyGDJWJMRHTSSMHJ-UHFFFAOYSA-N
XLogP3.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.87
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132681643
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132687227
2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132688697
2-[benzyl-[2-(2-bromo-N-methylsulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132681667
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100506022
2-[(4-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132629430
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194924
N-ethyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132674823
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132687225
(2R)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125045280
N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 132733603
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132639339

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide (CID 132684817) is 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide?
The InChIKey is GDJWJMRHTSSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O4S/c1-4-24-21(28)15(2)25(13-16-9-11-17(23)12-10-16)20(27)14-26(31(3,29)30)19-8-6-5-7-18(19)22/h5-12,15H,4,13-14H2,1-3H3,(H,24,28).
What are the key properties of 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide?
2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide has a molecular weight of 530.87 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132684817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).